[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate

C22H18F3N2O3S- — CID 174733775

IUPAC[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate
SMILESCc1ccc(-c2cc(CS(=O)[O-])cc(C(=O)NCc3ccc(C(F)(F)F)nc3)c2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-14-2-5-17(6-3-14)18-8-16(13-31(29)30)9-19(10-18)21(28)27-12-15-4-7-20(26-11-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyCMZNRLDXEHBZNU-UHFFFAOYSA-M
MW447.46 g/mol
LogP4.38
Rot. Bonds6

About [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate

[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate (PubChem CID 174733775) has the molecular formula C22H18F3N2O3S- and a molecular weight of 447.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate
PubChem CID174733775
Molecular FormulaC22H18F3N2O3S-
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate
SMILESCc1ccc(-c2cc(CS(=O)[O-])cc(C(=O)NCc3ccc(C(F)(F)F)nc3)c2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-14-2-5-17(6-3-14)18-8-16(13-31(29)30)9-19(10-18)21(28)27-12-15-4-7-20(26-11-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyCMZNRLDXEHBZNU-UHFFFAOYSA-M
XLogP4.38
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
The IUPAC name of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate (CID 174733775) is [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate.
What is the SMILES notation for [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
The canonical SMILES for [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate is Cc1ccc(-c2cc(CS(=O)[O-])cc(C(=O)NCc3ccc(C(F)(F)F)nc3)c2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
The InChIKey is CMZNRLDXEHBZNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19F3N2O3S/c1-14-2-5-17(6-3-14)18-8-16(13-31(29)30)9-19(10-18)21(28)27-12-15-4-7-20(26-11-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)(H,29,30)/p-1.
What are the key properties of [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate?
[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate has a molecular weight of 447.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate is sourced from PubChem (CID 174733775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).